Molecule card · MolClass #42798
4259553
4259553: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4259553Mitochondrial Fusion · compound_name
- MolClass ID
- 42798
- InChIKey
- GYGJMVROMPSSEY-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)n3cnc(c1ccccc1)c3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H17N3O2S/c1-19(2)23(21,22)20-13-18-16(14-9-5-3-6-10-14)17(20)15-11-7-4-8-12-15/h3-13H,1-2H3
- Stored Murcko scaffold
- n1c[nH]c(-c2ccccc2)c1-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.644
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4259553